(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C31H25BrCl2N2O4 — CID 173486976

About (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 173486976) has the molecular formula C31H25BrCl2N2O4 and a molecular weight of 640.36 g/mol. Its IUPAC name is (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

• Compound Name: (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
• PubChem CID: 173486976
• Molecular Formula: C31H25BrCl2N2O4
• Molecular Weight: 640.36 g/mol
• Exact Mass: 638.04
• IUPAC Name: (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
• SMILES: COc1ccc(Oc2ccc(Br)cc2[C@@H]2NC(=O)CC([C@@H]3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)cc1
• InChI: InChI=1S/C31H25BrCl2N2O4/c1-39-21-7-9-22(10-8-21)40-27-12-5-18(32)14-23(27)29-31(24-11-6-20(34)15-26(24)35-30(31)38)25(16-28(37)36-29)17-3-2-4-19(33)13-17/h2-12,14-15,17,25,29H,13,16H2,1H3,(H,35,38)(H,36,37)/t17-,25?,29+,31+/m1/s1
• InChIKey: ZLNJMEQUMQNMIF-ZSGAQXIMSA-N
• XLogP: 7.67
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.36
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The IUPAC name of (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 173486976) is (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

What is the SMILES notation for (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The canonical SMILES for (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is COc1ccc(Oc2ccc(Br)cc2[C@@H]2NC(=O)CC([C@@H]3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)cc1.

What is the InChIKey of (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The InChIKey is ZLNJMEQUMQNMIF-ZSGAQXIMSA-N. The full InChI is InChI=1S/C31H25BrCl2N2O4/c1-39-21-7-9-22(10-8-21)40-27-12-5-18(32)14-23(27)29-31(24-11-6-20(34)15-26(24)35-30(31)38)25(16-28(37)36-29)17-3-2-4-19(33)13-17/h2-12,14-15,17,25,29H,13,16H2,1H3,(H,35,38)(H,36,37)/t17-,25?,29+,31+/m1/s1.

What are the key properties of (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?

(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 640.36 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 173486976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).